MassBank Record: KO000820

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D-Glu; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000820
RECORD_TITLE: D-Glu; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G005

CH$NAME: D-Glu
CH$NAME: D-Glutaminic acid
CH$NAME: D-Glutamic acid
CH$NAME: D-2-Aminoglutaric acid
CH$NAME: D-Glutamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.05315999999999121428118087351322174072265625
CH$SMILES: OC(=O)CC[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
CH$LINK: CAS 6893-26-1
CH$LINK: CHEBI 15966
CH$LINK: CHEMPDB DGL
CH$LINK: COMPTOX DTXSID1048675
CH$LINK: INCHIKEY WHUUTDBJXJRKMK-GSVOUGTGSA-N
CH$LINK: KEGG C00217
CH$LINK: NIKKAJI J9.214B
CH$LINK: PUBCHEM SID:3517

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-c449cfd2231fe941d44f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  35.000 94059.5 2
  56.200 89109.0 2
  59.000 39604.0 1
  70.800 19802.0 1
  71.200 19802.0 1
  72.900 54455.5 1
  74.200 217822.0 5
  82.000 49505.0 1
  84.100 534654.0 12
  85.100 445545.0 10
  100.300 193069.5 4
  101.300 391089.5 9
  102.100 45425788.0 999
  110.200 79208.0 2
  117.900 158416.0 3
  128.000 18801999.0 413
  128.600 361386.5 8
  146.000 8381196.5 184
//